N'-(3-tert-butylphenyl)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethane-1,2-diamine

C23H32N6 — CID 123650450

IUPACN'-(3-tert-butylphenyl)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethane-1,2-diamine
SMILESCC(C)(C)c1cccc(NCCNC2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C23H32N6/c1-23(2,3)17-6-4-7-18(14-17)24-11-12-25-19-8-5-13-29(15-19)22-20-9-10-26-21(20)27-16-28-22/h4,6-7,9-10,14,16,19,24-25H,5,8,11-13,15H2,1-3H3,(H,26,27,28)
InChIKeyZCWSJXQVXJCEMQ-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.93
Rot. Bonds6

About N'-(3-tert-butylphenyl)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethane-1,2-diamine

N'-(3-tert-butylphenyl)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethane-1,2-diamine (PubChem CID 123650450) has the molecular formula C23H32N6 and a molecular weight of 392.55 g/mol. Its IUPAC name is N'-(3-tert-butylphenyl)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-tert-butylphenyl)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethane-1,2-diamine
PubChem CID123650450
Molecular FormulaC23H32N6
Molecular Weight392.55 g/mol
Exact Mass392.27
IUPAC NameN'-(3-tert-butylphenyl)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethane-1,2-diamine
SMILESCC(C)(C)c1cccc(NCCNC2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C23H32N6/c1-23(2,3)17-6-4-7-18(14-17)24-11-12-25-19-8-5-13-29(15-19)22-20-9-10-26-21(20)27-16-28-22/h4,6-7,9-10,14,16,19,24-25H,5,8,11-13,15H2,1-3H3,(H,26,27,28)
InChIKeyZCWSJXQVXJCEMQ-UHFFFAOYSA-N
XLogP3.93
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 159412102
N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 124564664
N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(3-sulfamoylanilino)acetamide
CID 124564707
1-cyano-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]guanidine
CID 88536494
2-(3,5-difluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001507
1-cyclopentyl-1-(3-methylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 162105931
N-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine
CID 129395833
2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001508
(2R,3S)-2-anilino-3-hydroxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide
CID 67067008
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 162266423
2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564697

Frequently Asked Questions

What is the IUPAC name of N'-(3-tert-butylphenyl)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethane-1,2-diamine?
The IUPAC name of N'-(3-tert-butylphenyl)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethane-1,2-diamine (CID 123650450) is N'-(3-tert-butylphenyl)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-(3-tert-butylphenyl)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethane-1,2-diamine?
The canonical SMILES for N'-(3-tert-butylphenyl)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethane-1,2-diamine is CC(C)(C)c1cccc(NCCNC2CCCN(c3ncnc4[nH]ccc34)C2)c1.
What is the InChIKey of N'-(3-tert-butylphenyl)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethane-1,2-diamine?
The InChIKey is ZCWSJXQVXJCEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6/c1-23(2,3)17-6-4-7-18(14-17)24-11-12-25-19-8-5-13-29(15-19)22-20-9-10-26-21(20)27-16-28-22/h4,6-7,9-10,14,16,19,24-25H,5,8,11-13,15H2,1-3H3,(H,26,27,28).
What are the key properties of N'-(3-tert-butylphenyl)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethane-1,2-diamine?
N'-(3-tert-butylphenyl)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethane-1,2-diamine has a molecular weight of 392.55 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-tert-butylphenyl)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethane-1,2-diamine is sourced from PubChem (CID 123650450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).